Sodium 2,2-dichloroacetate

Introduction

CAS No. :	2156-56-1	MDL No. :
Formula :	C2HCl2NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUPNKHXLFSSUGS-UHFFFAOYSA-M
M.W :	150.92	Pubchem ID :	517326
Synonyms :	DCA;Dichloroacetic acid;X-11S;CPC-211;BCA;bichloroacetic acid	Chemical Name :	Sodium 2,2-dichloroacetate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.15
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.27
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	-1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	7.75 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	6.76 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	48.2 mg/ml ; 0.319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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